6SYI

C-TERMINAL DOMAIN OF INFLUENZA POLYMERASE PA SUBUNIT AND OPTIMIZED SMALL PEPTIDE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	37.521, 120.883, 122.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.400 - 1.600
R-factor	0.1922
Rwork	0.191
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2znl
RMSD bond length	0.007
RMSD bond angle	1.423
Data reduction software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.043	43.043	1.690
High resolution limit [Å]	1.600	4.770	1.600
Rmerge	0.073	0.026	2.658
Rmeas	0.080	0.028	2.897
Total number of observations	491165
Number of reflections	74825	3056	11766
<I/σ(I)>	13.42	58.47	0.66
Completeness [%]	99.7	99.3	98.2
Redundancy	6.564	6.249	6.284
CC(1/2)	0.999	0.999	0.276

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	0.1 M HEPES; pH 7.5, 35% PEG 3350